Details of the Drug

General Information of Drug (ID: DMFHCV9)

Drug Name
hydroxycitronellal
Synonyms
Hydroxycitronellal; 7-Hydroxy-3,7-dimethyloctanal; 107-75-5; 7-Hydroxycitronellal; Citronellal hydrate; 3,7-Dimethyl-7-hydroxyoctanal; Phixia; Laurine; Cyclosia; Cyclalia; Fixol; Lilyl aldehyde; Muguet synthetic; Musuet synthetic; Musuettine principle; Muguettine principle; Octanal, 7-hydroxy-3,7-dimethyl-; Citronellal, hydroxy-; hydroxy citronellal; Oxydihydrocitronellal; 7-Hydroxy-3,7-dimethyloctan-1-al; NSC 406740; FEMA No. 2583; CHEBI:53459; 1-OCTANAL, 3,7-DIMETHYL-7-HYDROXY-; EINECS 203-518-7; BRN 1721290; AI3-05823
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 172.26
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 3.3 hours [2]
Chemical Identifiers
Formula
C10H20O2
IUPAC Name
7-hydroxy-3,7-dimethyloctanal
Canonical SMILES
CC(CCCC(C)(C)O)CC=O
InChI
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
InChIKey
WPFVBOQKRVRMJB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7888
ChEBI ID
CHEBI:53459
CAS Number
107-75-5
UNII
8SQ0VA4YUR
DrugBank ID
DB14187
TTD ID
D01PZP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Long transient receptor potential channel 8 (TRPM8) TTXDKTO TRPM8_HUMAN Activator [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
C-C chemokine receptor type 7 (CCR7) OTHFUOYE CCR7_HUMAN Gene/Protein Processing [4]
Heme oxygenase 1 (HMOX1) OTC1W6UX HMOX1_HUMAN Gene/Protein Processing [5]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Protein Interaction/Cellular Processes [6]
Metallothionein-1A (MT1A) OTKBH52X MT1A_HUMAN Gene/Protein Processing [5]
Metallothionein-2 (MT2A) OTHOACHD MT2_HUMAN Gene/Protein Processing [5]
T-lymphocyte activation antigen CD80 (CD80) OTJBLUQE CD80_HUMAN Gene/Protein Processing [4]
T-lymphocyte activation antigen CD86 (CD86) OTJCSBPC CD86_HUMAN Gene/Protein Processing [7]
Thioredoxin OT6XU6VW THIO_HUMAN Gene/Protein Processing [5]
Toll-like receptor 2 (TLR2) OTGO5P4R TLR2_HUMAN Gene/Protein Processing [4]
Transcription factor MafF (MAFF) OT9B7MX0 MAFF_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2468).
2 Human metabolism and excretion kinetics of the fragrance 7-hydroxycitronellal after a single oral or dermal dosage. Int J Hyg Environ Health. 2018 Mar;221(2):239-245. doi: 10.1016/j.ijheh.2017.10.015. Epub 2017 Oct 28.
3 Characterization of the mouse cold-menthol receptor TRPM8 and vanilloid receptor type-1 VR1 using a fluorometric imaging plate reader (FLIPR) assay. Br J Pharmacol. 2004 Feb;141(4):737-45.
4 Chemicals with weak skin sensitizing properties can be identified using low-density microarrays on immature dendritic cells. Toxicol Lett. 2007 Nov 1;174(1-3):98-109. doi: 10.1016/j.toxlet.2007.08.015. Epub 2007 Sep 5.
5 A new in vitro method for identifying chemical sensitizers combining peptide binding with ARE/EpRE-mediated gene expression in human skin cells. Cutan Ocul Toxicol. 2010 Sep;29(3):171-92.
6 Phenotypic alterations and cytokine production in THP-1 cells in response to allergens. Toxicol In Vitro. 2007 Apr;21(3):428-37. doi: 10.1016/j.tiv.2006.10.005. Epub 2006 Oct 14.
7 Mechanistic understanding of dendritic cell activation in skin sensitization: additional evidences to support potency classification. Toxicol Lett. 2020 Apr 1;322:50-57. doi: 10.1016/j.toxlet.2020.01.014. Epub 2020 Jan 17.